1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

C47H52F4N16O6 — CID 146527241

IUPAC1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C4CCOC(CNC(=O)c5cn(CC(F)CCc6ccc(NC(=O)Cc7cc(OC8CC(F)(F)C8)ccn7)nn6)nn5)C4)ccn3)nn2)nn1
InChIInChI=1S/C47H52F4N16O6/c1-52-45(70)39-26-66(64-60-39)24-30(48)2-4-32-6-8-41(62-58-32)56-43(68)19-34-16-28(10-13-53-34)29-12-15-72-37(17-29)23-55-46(71)40-27-67(65-61-40)25-31(49)3-5-33-7-9-42(63-59-33)57-44(69)20-35-18-36(11-14-54-35)73-38-21-47(50,51)22-38/h6-11,13-14,16,18,26-27,29-31,37-38H,2-5,12,15,17,19-25H2,1H3,(H,52,70)(H,55,71)(H,56,62,68)(H,57,63,69)
InChIKeyLJAQIQMRQXBDRK-UHFFFAOYSA-N
MW1013.03 g/mol
LogP3.77
Rot. Bonds23

About 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 146527241) has the molecular formula C47H52F4N16O6 and a molecular weight of 1013.03 g/mol. Its IUPAC name is 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID146527241
Molecular FormulaC47H52F4N16O6
Molecular Weight1013.03 g/mol
Exact Mass1012.42
IUPAC Name1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C4CCOC(CNC(=O)c5cn(CC(F)CCc6ccc(NC(=O)Cc7cc(OC8CC(F)(F)C8)ccn7)nn6)nn5)C4)ccn3)nn2)nn1
InChIInChI=1S/C47H52F4N16O6/c1-52-45(70)39-26-66(64-60-39)24-30(48)2-4-32-6-8-41(62-58-32)56-43(68)19-34-16-28(10-13-53-34)29-12-15-72-37(17-29)23-55-46(71)40-27-67(65-61-40)25-31(49)3-5-33-7-9-42(63-59-33)57-44(69)20-35-18-36(11-14-54-35)73-38-21-47(50,51)22-38/h6-11,13-14,16,18,26-27,29-31,37-38H,2-5,12,15,17,19-25H2,1H3,(H,52,70)(H,55,71)(H,56,62,68)(H,57,63,69)
InChIKeyLJAQIQMRQXBDRK-UHFFFAOYSA-N
XLogP3.77
TPSA273.62 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.03
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 146527241) is 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C4CCOC(CNC(=O)c5cn(CC(F)CCc6ccc(NC(=O)Cc7cc(OC8CC(F)(F)C8)ccn7)nn6)nn5)C4)ccn3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is LJAQIQMRQXBDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F4N16O6/c1-52-45(70)39-26-66(64-60-39)24-30(48)2-4-32-6-8-41(62-58-32)56-43(68)19-34-16-28(10-13-53-34)29-12-15-72-37(17-29)23-55-46(71)40-27-67(65-61-40)25-31(49)3-5-33-7-9-42(63-59-33)57-44(69)20-35-18-36(11-14-54-35)73-38-21-47(50,51)22-38/h6-11,13-14,16,18,26-27,29-31,37-38H,2-5,12,15,17,19-25H2,1H3,(H,52,70)(H,55,71)(H,56,62,68)(H,57,63,69).
What are the key properties of 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 1013.03 g/mol, XLogP of 3.77, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 146527241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).